methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate

C8H16BrNO3S — CID 103265708

IUPACmethyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
SMILESCOC(=O)C(Br)CNCC(C)S(C)=O
InChIInChI=1S/C8H16BrNO3S/c1-6(14(3)12)4-10-5-7(9)8(11)13-2/h6-7,10H,4-5H2,1-3H3
InChIKeyHYZUSXPJBMLAQF-UHFFFAOYSA-N
MW286.19 g/mol
LogP0.28
Rot. Bonds6

About methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate

methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate (PubChem CID 103265708) has the molecular formula C8H16BrNO3S and a molecular weight of 286.19 g/mol. Its IUPAC name is methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
PubChem CID103265708
Molecular FormulaC8H16BrNO3S
Molecular Weight286.19 g/mol
Exact Mass285.00
IUPAC Namemethyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
SMILESCOC(=O)C(Br)CNCC(C)S(C)=O
InChIInChI=1S/C8H16BrNO3S/c1-6(14(3)12)4-10-5-7(9)8(11)13-2/h6-7,10H,4-5H2,1-3H3
InChIKeyHYZUSXPJBMLAQF-UHFFFAOYSA-N
XLogP0.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(1-methylsulfinylpropan-2-ylamino)propanoate
CID 103264088
ethyl 3-hydroxy-4-(2-methylsulfinylpropylamino)butanoate
CID 103265700
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
N-(cyclopropylmethyl)-2-methylsulfinylpropan-1-amine
CID 115764167
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
CID 106731485
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
CID 103265743
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
CID 106440102
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl 2-bromo-3-(4-hydroxybutan-2-ylamino)propanoate
CID 103262216

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate (CID 103265708) is methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate is COC(=O)C(Br)CNCC(C)S(C)=O.
What is the InChIKey of methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate?
The InChIKey is HYZUSXPJBMLAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO3S/c1-6(14(3)12)4-10-5-7(9)8(11)13-2/h6-7,10H,4-5H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate?
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate has a molecular weight of 286.19 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate is sourced from PubChem (CID 103265708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).